0 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [0,0,0,0,0,0|1,0,2]=3 17 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [1,0,0,0,0,0|3,0,0]=4 29 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.3 C/C=C(\C)/C(=O)C 1458a_100020587367_200000210301 [0,1,0,0,0,0|3,0,0]=4 32 B6R0.3 C/C=C(\C)/C(=O)[13CH3] 1458a_100020587367_200025704644 [0,1,0,0,0,0|3,0,0]=4 33 B6R0.3 C=C(Br)C(=O)NC 11a_106832991635_100009813364 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.3 C=C(Br)C(=O)NC 1626a_100102657272_100009813364 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.3 C=C(C)C(=O)CC 1458a_100000185857_100000210202 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.3 C=C(C)C(=O)CF 1458a_100000185857_100015361967 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.3 C=C(C)C(=O)NC 11a_106832991635_100000185857 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.3 C=C(C)C(=O)NC 1626a_100102657272_100000185857 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.3 C=C(Cl)C(=O)NC 11a_106832991635_100000039160 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 C=C(Cl)C(=O)NC 1626a_100102657272_100000039160 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.3 C=C(F)C(=O)NC 11a_106832991635_100000036797 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.3 C=C(F)C(=O)NC 1626a_100102657272_100000036797 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.3 CC(C)C(=O)CO 1458a_100000210174_100000210206 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [0,1,0,0,0,0|1,1,1]=4 47 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [0,1,0,0,0,0|1,1,1]=4 48 B6R0.3 CCC(=O)C(O)O 1458a_100000233687_100000210202 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.3 CCC(=O)[C@@H](C)O 1458a_100000717761_100000210202 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 CCC(=O)[C@H](C)O 1458a_217856618621_100000210202 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 CN(C)C(=O)CO 240690a_100102631434_100000210174 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.3 CN(C)C(=O)CO 527a_100102631434_100000210174 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.3 CNC(=O)C(=O)C 1458a_100011218921_200000210301 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.3 CNC(=O)C(=O)N 240690a_100102657272_100011215815 [0,1,0,0,0,0|1,0,0]=2 57 B6R0.3 CNC(=O)C(=O)[13CH3] 1458a_100011218921_200025704644 [0,1,0,0,0,0|1,0,0]=2 58 B6R0.3 CNC(=O)C(C)C 11a_106832991635_100000210198 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 CNC(=O)C(C)C 1626a_100102657272_100000210198 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.3 CNC(=O)C(C)C 240690a_100102657272_100000210198 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 CNC(=O)C(C)C 527a_100102657272_100000210198 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 CNC(=O)C(C)F 11a_106832991635_100000062450 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 CNC(=O)C(C)F 1626a_100102657272_100000062450 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.3 CNC(=O)C(C)F 240690a_100102657272_100000062450 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.3 CNC(=O)C(C)F 527a_100102657272_100000062450 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 CNC(=O)C(F)F 11a_106832991635_100000210393 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 CNC(=O)C(F)F 1626a_100102657272_100000210393 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.3 CNC(=O)C(F)F 240690a_100102657272_100000210393 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.3 CNC(=O)C(F)F 527a_100102657272_100000210393 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.3 CNC(=O)C(O)O 240690a_100102657272_100000233687 [0,1,0,0,0,0|0,0,2]=3 71 B6R0.3 CNC(=O)N(C)C 2708a_100102657272_100102631434 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.3 CNC(=O)[C@@H](C)O 240690a_100102657272_100000717761 [0,1,0,0,0,0|1,0,1]=3 73 B6R0.3 CNC(=O)[C@H](C)O 1626a_100102657272_217856618621 [0,1,0,0,0,0|1,0,1]=3 74 B6R0.3 CNC(=O)[C@H](C)O 240690a_100102657272_217856618621 [0,1,0,0,0,0|1,0,1]=3 75 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.3 CNC(F)C(=O)N 2230a_106832991635_100009813875 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 CNC(F)C(=O)N 34a_100102657272_100009813875 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.3 CNC(F)C(=O)N 7a_106832991635_100009813875 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.3 CNC(F)C(=O)[O-] 34a_100102657272_100020610796 [0,1,0,0,0,0|1,0,2]=4 84 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,1,0,0,0,0|1,0,1]=3 85 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [0,1,0,0,0,0|1,0,1]=3 90 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [0,1,0,0,0,0|1,0,1]=3 92 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [0,1,0,0,0,0|2,0,1]=4 93 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [0,1,0,0,0,0|2,0,1]=4 94 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [0,1,0,0,0,0|1,0,1]=3 95 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [0,1,0,0,0,0|1,0,1]=3 96 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [0,1,0,0,0,0|1,1,1]=4 97 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [0,1,0,0,0,0|1,1,1]=4 98 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [0,1,0,0,0,0|1,1,1]=4 99 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [0,1,0,0,0,0|1,1,1]=4 100 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [0,1,0,0,0,0|2,0,1]=4 101 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.3 C[C@@H](O)C(=O)CF 1458a_100000717761_100015361967 [0,1,0,0,0,0|2,0,1]=4 103 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [0,1,0,0,0,0|1,0,1]=3 104 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [0,1,0,0,0,0|1,0,1]=3 105 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,1,0,0,0,0|1,0,1]=3 106 B6R0.3 C[C@H](O)C(=O)CF 1458a_217856618621_100015361967 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.3 O=C(CF)C(O)O 1458a_100000233687_100015361967 [0,1,0,0,0,0|1,0,2]=4 109 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,1,0,0,0,0|1,0,2]=4 110 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [0,1,0,0,0,0|1,1,1]=4 111 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [0,1,0,0,0,0|1,1,1]=4 112 B6R0.7 CC(=O)C(C)(C)O 1458a_100000242741_200000210301 [0,1,0,0,0,0|2,0,1]=4 113 B6R0.7 CC(C)(O)C(=O)[13CH3] 1458a_100000242741_200025704644 [0,1,0,0,0,0|2,0,1]=4 114 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [0,0,0,1,0,0|2,0,1]=4 115 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [0,0,0,1,0,0|2,0,1]=4 116 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [0,0,0,0,0,1|3,0,0]=4 117 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [0,0,0,0,0,1|3,0,0]=4 118 B6R0.2 CC(=CC(=O)[13CH3])C 1458a_100000211388_200025704644 [0,0,0,0,0,1|3,0,0]=4 119 B6R0.2 CC(=CC(=O)[13CH3])Cl 1458a_200042562850_200025704644 [0,0,0,0,0,1|3,0,0]=4 120 B6R0.2 CC(=CC(=O)[13CH3])I 1458a_100025716642_200025704644 [0,0,0,0,0,1|3,0,0]=4 121 B6R0.2 CC(=O)C=C(C)C 1458a_100000211388_200000210301 [0,0,0,0,0,1|3,0,0]=4 122 B6R0.2 CC(=O)C=C(C)Cl 1458a_200042562850_200000210301 [0,0,0,0,0,1|3,0,0]=4 123 B6R0.2 CC(=O)C=C(C)I 1458a_100025716642_200000210301 [0,0,0,0,0,1|3,0,0]=4 124 B6R0.2 CC(=O)C=C(Cl)Cl 1458a_100000137448_200000210301 [0,0,0,0,0,1|3,0,0]=4 125 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [0,0,0,0,0,1|1,0,0]=2 126 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [0,0,0,0,0,1|1,0,0]=2 127 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [0,0,0,0,0,1|1,0,1]=3 128 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [0,0,0,0,0,1|2,0,1]=4 129 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [0,0,0,0,0,1|2,0,1]=4 130 B6R0.2 CC(=O)C[N+](=O)[O-] 1458a_100000070787_100000761209 [0,0,0,0,0,1|2,0,1]=4 131 B6R0.2 CN(C)CC(=O)N 2230a_100000739694_200000210301 [0,0,0,0,0,1|3,0,0]=4 132 B6R0.2 CN(C)CC(=O)N 2230a_100102631434_100000747473 [0,0,0,0,0,1|3,0,0]=4 133 B6R0.2 CN(C)CC(=O)N 269982a_100102631434_100000187820 [0,0,0,0,0,1|3,0,0]=4 134 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [0,0,0,0,0,1|3,0,0]=4 135 B6R0.2 CN([13CH3])CC(=O)N 2230a_100000739694_200025704644 [0,0,0,0,0,1|3,0,0]=4 136 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [0,0,0,0,0,1|3,0,0]=4 137 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [0,0,0,0,0,1|2,0,1]=4 138 B6R0.2 [13CH3]C(=O)C=C(Cl)Cl 1458a_100000137448_200025704644 [0,0,0,0,0,1|3,0,0]=4 139 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [0,0,0,0,0,1|1,0,0]=2 140 B3R0.2 CC(=O)C 1458a_100000070787_200000210301 [2,0,0,0,0,0|1,0,1]=4 141 B3R0.2 CC(=O)[13CH3] 1458a_100000070787_200025704644 [2,0,0,0,0,0|1,0,1]=4 142 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [1,1,0,0,0,0|2,0,0]=4 143 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [1,1,0,0,0,0|2,0,0]=4 144 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [1,1,0,0,0,0|2,0,0]=4 147 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [1,1,0,0,0,0|2,0,0]=4 148 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [1,1,0,0,0,0|1,0,1]=4 151 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [1,1,0,0,0,0|2,0,0]=4 152 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [1,1,0,0,0,0|2,0,0]=4 153 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [1,1,0,0,0,0|1,0,1]=4 154 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [1,1,0,0,0,0|1,0,1]=4 155 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [1,1,0,0,0,0|1,0,1]=4 156 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [1,1,0,0,0,0|1,0,1]=4 157 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [1,1,0,0,0,0|0,0,1]=3 158 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [1,1,0,0,0,0|0,0,2]=4 159 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [1,1,0,0,0,0|2,0,0]=4 160 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [1,1,0,0,0,0|0,0,1]=3 163 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [1,1,0,0,0,0|0,1,1]=4 166 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [1,1,0,0,0,0|0,1,1]=4 167 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [1,1,0,0,0,0|2,0,0]=4 168 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [1,1,0,0,0,0|2,0,0]=4 169 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [1,1,0,0,0,0|2,0,0]=4 170 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [1,1,0,0,0,0|1,0,1]=4 171 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [1,1,0,0,0,0|1,0,1]=4 172 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [1,1,0,0,0,0|0,0,1]=3 173 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [1,1,0,0,0,0|0,1,1]=4 174 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [1,1,0,0,0,0|0,1,1]=4 175 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [1,1,0,0,0,0|2,0,0]=4 176 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [1,1,0,0,0,0|2,0,0]=4 177 B5R0.3 C=CC(=O)NC 1626a_100102657272_100000185746 [1,1,0,0,0,0|1,0,0]=3 178 B5R0.3 C=CC(=O)NC 240690a_100102657272_200121576911 [1,1,0,0,0,0|1,0,0]=3 179 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [1,1,0,0,0,0|1,0,1]=4 180 B5R0.3 CCC(=O)NC 11a_106832991635_100000210414 [1,1,0,0,0,0|1,0,1]=4 181 B5R0.3 CCC(=O)NC 1626a_100102657272_100000210414 [1,1,0,0,0,0|1,0,1]=4 182 B5R0.3 CCC(=O)NC 240690a_100102657272_100000210414 [1,1,0,0,0,0|1,0,1]=4 183 B5R0.3 CCC(=O)NC 527a_100102657272_100000210414 [1,1,0,0,0,0|1,0,1]=4 184 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [1,1,0,0,0,0|0,0,1]=3 185 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [1,1,0,0,0,0|0,0,1]=3 186 B5R0.3 CNC(=O)NC 2708a_100102657272_106832991635 [1,1,0,0,0,0|2,0,0]=4 187 B5R0.3 CNC(=O)NC 273464a_100102657272_100102657272 [1,1,0,0,0,0|2,0,0]=4 188 B5R0.3 CNC(=O)NC 512a_106832991638_100102657272 [1,1,0,0,0,0|2,0,0]=4 189 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.2 C#CC(=O)CC(=O)N 1458a_100000211873_100000187820 [0,1,0,0,0,1|1,0,0]=3 191 B7R0.2 C#CC(=O)CC(=O)[O-] 1458a_100000211873_100020667443 [0,1,0,0,0,1|1,0,1]=4 192 B7R0.2 C=C(C)CC(=O)CO 1458a_100000210174_100000748629 [0,1,0,0,0,1|2,0,0]=4 193 B7R0.2 C=C(F)CC(=O)CO 1458a_100000210174_100009893438 [0,1,0,0,0,1|2,0,0]=4 194 B7R0.2 C=CC(=O)CC(=O)N 1458a_100000185746_100000187820 [0,1,0,0,0,1|1,0,0]=3 195 B7R0.2 C=CC(=O)CC(=O)[O-] 1458a_100000185746_100020667443 [0,1,0,0,0,1|1,0,1]=4 196 B7R0.2 CCC(=O)CC(=O)C 1458a_100000070787_100000747405 [0,1,0,0,0,1|2,0,0]=4 197 B7R0.2 CCC(=O)CC(=O)N 1458a_100000210414_100000187820 [0,1,0,0,0,1|1,0,0]=3 198 B7R0.2 CCC(=O)CC(=O)N 1458a_100134613110_100000210202 [0,1,0,0,0,1|1,0,0]=3 199 B7R0.2 CCC(=O)CC(=O)[O-] 1458a_100000210414_100020667443 [0,1,0,0,0,1|1,0,1]=4 200 B7R0.2 CNC(=O)C=C(C)C 11a_106832991635_100000211388 [0,1,0,0,0,1|2,0,0]=4 201 B7R0.2 CNC(=O)C=C(C)C 1626a_100102657272_100000211388 [0,1,0,0,0,1|2,0,0]=4 202 B7R0.2 CNC(=O)C=C(C)C 240690a_100102657272_100000211388 [0,1,0,0,0,1|2,0,0]=4 203 B7R0.2 CNC(=O)C=C(C)Cl 11a_106832991635_200042562850 [0,1,0,0,0,1|2,0,0]=4 204 B7R0.2 CNC(=O)C=C(C)Cl 1626a_100102657272_200042562850 [0,1,0,0,0,1|2,0,0]=4 205 B7R0.2 CNC(=O)C=C(C)Cl 240690a_100102657272_200042562850 [0,1,0,0,0,1|2,0,0]=4 206 B7R0.2 CNC(=O)C=C(C)I 11a_106832991635_100025716642 [0,1,0,0,0,1|2,0,0]=4 207 B7R0.2 CNC(=O)C=C(C)I 1626a_100102657272_100025716642 [0,1,0,0,0,1|2,0,0]=4 208 B7R0.2 CNC(=O)C=C(Cl)Cl 1626a_100102657272_100000137448 [0,1,0,0,0,1|2,0,0]=4 209 B7R0.2 CNC(=O)C=C(Cl)Cl 240690a_100102657272_100000137448 [0,1,0,0,0,1|2,0,0]=4 210 B7R0.2 CNC(=O)CC(=O)C 1458a_100000070787_100000183359 [0,1,0,0,0,1|1,0,0]=3 211 B7R0.2 CNC(=O)CC(=O)N 240690a_100102657272_100134613110 [0,1,0,0,0,1|1,0,0]=3 212 B7R0.2 CNC(=O)CC(=O)N 527a_100102657272_100134613110 [0,1,0,0,0,1|1,0,0]=3 213 B7R0.2 CNC(=O)C[C@@H](C)O 240690a_100102657272_100011933948 [0,1,0,0,0,1|1,0,1]=4 214 B7R0.2 COC(=O)CC(=O)C 1458a_100000070787_100000747449 [0,1,0,0,0,1|1,0,0]=3 215 B7R0.2 COC(=O)CC(=O)C 1458a_100000211351_200000210301 [0,1,0,0,0,1|1,0,0]=3 216 B7R0.2 COC(=O)CC(=O)[13CH3] 1458a_100000211351_200025704644 [0,1,0,0,0,1|1,0,0]=3 217 B7R0.2 NC(=O)CC(=O)CF 1458a_100134613110_100015361967 [0,1,0,0,0,1|1,0,0]=3 218 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [0,1,0,0,0,1|0,0,0]=2 219 B7R0.2 O=C(CO)C[N+](=O)[O-] 1458a_100000210174_100000761209 [0,1,0,0,0,1|2,0,0]=4 220 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [0,1,0,0,0,1|1,0,0]=3 221 B7R0.9 CC(=O)CS(=O)(=O)N 1458a_100000070787_100000741382 [0,1,0,0,0,1|2,0,0]=4 222 B7R0.16 CC(=O)C(C)C(=O)C 1458a_100000070787_100000179758 [0,1,0,0,0,1|2,0,0]=4 223 B7R0.16 CC(=O)C(C)C(=O)N 1458a_100000070787_100000702099 [0,1,0,0,0,1|1,0,0]=3 224 B7R0.16 CC(=O)C(F)C(=O)N 1458a_100000070787_100009813875 [0,1,0,0,0,1|1,0,0]=3 225 B7R0.16 CC(=O)C(F)C(=O)[O-] 1458a_100000070787_100020610796 [0,1,0,0,0,1|1,0,1]=4 226 B7R0.5 C=C(Br)C(=O)NCC 11a_100015525214_100009813364 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.5 C=C(C)C(=O)CCO 1458a_100000185857_100000211926 [0,2,0,0,0,0|2,0,0]=4 228 B7R0.5 C=C(C)C(=O)NCC 11a_100015525214_100000185857 [0,2,0,0,0,0|2,0,0]=4 229 B7R0.5 C=C(C)C(=O)NNC 22a_100016993582_100000185857 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.5 C=C(Cl)C(=O)NCC 11a_100015525214_100000039160 [0,2,0,0,0,0|2,0,0]=4 231 B7R0.5 C=C(Cl)C(=O)NNC 22a_100016993582_100000039160 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.5 C=C(F)C(=O)NCC 11a_100015525214_100000036797 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.5 C=C(F)C(=O)NNC 22a_100016993582_100000036797 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_100011261029_200025704644 [0,2,0,0,0,0|1,1,0]=4 235 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_200025704644_100011261029 [0,2,0,0,0,0|1,1,0]=4 236 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [0,2,0,0,0,0|1,0,1]=4 237 B7R0.5 CCNC(=O)C(=O)C 1458a_200011297158_200000210301 [0,2,0,0,0,0|1,0,0]=3 238 B7R0.5 CCNC(=O)C(=O)N 240690a_100015525214_100011215815 [0,2,0,0,0,0|1,0,0]=3 239 B7R0.5 CCNC(=O)C(=O)[13CH3] 1458a_200011297158_200025704644 [0,2,0,0,0,0|1,0,0]=3 240 B7R0.5 CCNC(=O)C(O)O 240690a_100015525214_100000233687 [0,2,0,0,0,0|0,0,2]=4 241 B7R0.5 CCNC(=O)[C@@H](C)O 240690a_100015525214_100000717761 [0,2,0,0,0,0|1,0,1]=4 242 B7R0.5 CCNC(=O)[C@H](C)O 240690a_100015525214_217856618621 [0,2,0,0,0,0|1,0,1]=4 243 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [0,2,0,0,0,0|1,0,1]=4 244 B7R0.5 CCOC(C)C(=O)N 34a_100121572206_100000702099 [0,2,0,0,0,0|1,0,1]=4 245 B7R0.5 CCOC(F)C(=O)N 34a_100121572206_100009813875 [0,2,0,0,0,0|1,0,1]=4 246 B7R0.5 CCO[C@H](C)C(=O)N 34a_100000731257_100000210202 [0,2,0,0,0,0|1,0,1]=4 247 B7R0.5 CCO[C@H](C)C(=O)N 7a_100000731257_100000210202 [0,2,0,0,0,0|1,0,1]=4 248 B7R0.5 CNCC(=O)C(=O)C 34a_100102657272_100011261029 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [0,2,0,0,0,0|1,0,1]=4 251 B7R0.5 CNNC(=O)C(=O)N 22a_100016993582_100011215815 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.5 CNNC(=O)C(O)O 22a_100016993582_100000233687 [0,2,0,0,0,0|0,0,2]=4 253 B7R0.5 CNNC(=O)[C@@H](C)O 22a_100016993582_100000717761 [0,2,0,0,0,0|1,0,1]=4 254 B7R0.5 CNNC(=O)[C@H](C)O 22a_100016993582_217856618621 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.5 CO/N=C(\C)/C(=O)C 1458a_100160996864_200000210301 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.5 CO/N=C(\C)/C(=O)[13CH3] 1458a_100160996864_200025704644 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.5 COCC(=O)C(=O)C 34a_100138415774_100011261029 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [0,2,0,0,0,0|1,0,1]=4 259 B7R0.5 CSCC(=O)C(=O)C 62a_100011261029_200000210301 [0,2,0,0,0,0|1,1,0]=4 260 B7R0.5 CSCC(=O)C(=O)C 62a_200000210301_100011261029 [0,2,0,0,0,0|1,1,0]=4 261 B7R0.5 C[C@@H](OCF)C(=O)N 34a_100000731257_100015361967 [0,2,0,0,0,0|1,0,1]=4 262 B7R0.5 C[C@@H](OCF)C(=O)N 7a_100000731257_100015361967 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [0,2,0,0,0,0|1,0,1]=4 264 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [0,2,0,0,0,0|1,0,1]=4 265 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [0,2,0,0,0,0|1,0,1]=4 266 B7R0.10 C/C=C(\C)/C(=O)NC 11a_106832991635_100020587367 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.10 C/C=C(\C)/C(=O)NC 1626a_100102657272_100020587367 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.10 CC(O[13CH3])C(=O)NN 34a_100000725659_200025704644 [0,2,0,0,0,0|1,0,1]=4 269 B7R0.10 CCC(=O)C(=O)NC 1458a_100011218921_100000210202 [0,2,0,0,0,0|1,0,0]=3 270 B7R0.10 CCC(O)C(=O)NC 240690a_100102657272_100011196387 [0,2,0,0,0,0|1,0,1]=4 271 B7R0.10 CNC(=O)C(=O)CF 1458a_100011218921_100015361967 [0,2,0,0,0,0|1,0,0]=3 272 B7R0.10 CNC(=O)C(=O)NC 1626a_100102657272_100011218921 [0,2,0,0,0,0|1,0,0]=3 273 B7R0.10 CNC(=O)C(=O)NC 240690a_100102657272_100011218921 [0,2,0,0,0,0|1,0,0]=3 274 B7R0.10 CNC(=O)C(=O)NC 527a_100102657272_100011218921 [0,2,0,0,0,0|1,0,0]=3 275 B7R0.10 CNC(=O)C(=O)OC 11a_106832991635_100000024059 [0,2,0,0,0,0|0,0,0]=2 276 B7R0.10 CNC(=O)C(=O)OC 1626a_100102657272_100000024059 [0,2,0,0,0,0|0,0,0]=2 277 B7R0.10 CNC(=O)C(=O)OC 240690a_100102657272_100000024059 [0,2,0,0,0,0|0,0,0]=2 278 B7R0.10 CNC(=O)C(=O)OC 527a_100102657272_100000024059 [0,2,0,0,0,0|0,0,0]=2 279 B7R0.10 CNC(=O)C(C)OC 11a_106832991635_100000743197 [0,2,0,0,0,0|1,0,1]=4 280 B7R0.10 CNC(=O)C(C)OC 1626a_100102657272_100000743197 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.10 CNC(=O)C(C)OC 240690a_100102657272_100000743197 [0,2,0,0,0,0|1,0,1]=4 282 B7R0.10 CNC(=O)C(C)OC 34a_100138415774_100000731044 [0,2,0,0,0,0|1,0,1]=4 283 B7R0.10 CNC(=O)C(C)OC 527a_100102657272_100000743197 [0,2,0,0,0,0|1,0,1]=4 284 B7R0.10 CNC(=O)C(F)OC 34a_100138415774_100009813575 [0,2,0,0,0,0|1,0,1]=4 285 B7R0.10 CNC(=O)C(O)CO 240690a_100102657272_100011215603 [0,2,0,0,0,0|0,0,2]=4 286 B7R0.10 CNC(C)C(=O)OC 2230a_106832991635_100000211248 [0,2,0,0,0,0|1,0,1]=4 287 B7R0.10 CNC(C)C(=O)OC 34a_100102657272_100000211248 [0,2,0,0,0,0|1,0,1]=4 288 B7R0.10 CNC(C)C(=O)OC 7a_106832991635_100000211248 [0,2,0,0,0,0|1,0,1]=4 289 B7R0.10 COC(C)C(=O)NN 34a_100000725659_200000210301 [0,2,0,0,0,0|1,0,1]=4 290 B7R0.13 CC(C)(O[13CH3])C(=O)N 34a_100011626353_200025704644 [0,2,0,0,0,0|1,0,1]=4 291 B7R0.13 CC(C)(O[13CH3])C(=O)N 7a_100011626353_200025704644 [0,2,0,0,0,0|1,0,1]=4 292 B7R0.13 COC(C)(C)C(=O)N 34a_100011626353_200000210301 [0,2,0,0,0,0|1,0,1]=4 293 B7R0.13 COC(C)(C)C(=O)N 34a_100138415774_100000702505 [0,2,0,0,0,0|1,0,1]=4 294 B7R0.13 COC(C)(C)C(=O)N 7a_100011626353_200000210301 [0,2,0,0,0,0|1,0,1]=4 295 B7R0.14 CNC(=O)C(C)(C)O 240690a_100102657272_100000242741 [0,2,0,0,0,0|1,0,1]=4 296 B7R0.15 C=C[C@H](NC)C(=O)O 269956a_100016992060_200000210301 [0,2,0,0,0,0|1,0,1]=4 297 B7R0.15 C=C[C@H](N[13CH3])C(=O)O 269956a_100016992060_200025704644 [0,2,0,0,0,0|1,0,1]=4 298 B7R0.15 CCC(OC)C(=O)N 34a_100138415774_100000750255 [0,2,0,0,0,0|1,0,1]=4 299 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [0,2,0,0,0,0|1,0,1]=4 300 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [0,2,0,0,0,0|1,0,1]=4 301 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [0,2,0,0,0,0|0,0,2]=4 302 B7R0.15 CN[C@@H](CO)C(=O)N 2230a_100000729942_200000210301 [0,2,0,0,0,0|1,0,1]=4 303 B7R0.15 CN[C@@H](CO)C(=O)N 34a_100000729942_200000210301 [0,2,0,0,0,0|1,0,1]=4 304 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [0,2,0,0,0,0|0,0,2]=4 305 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 2230a_100000729942_200025704644 [0,2,0,0,0,0|1,0,1]=4 306 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 34a_100000729942_200025704644 [0,2,0,0,0,0|1,0,1]=4 307 B7R1.2 Cc1cc(n[nH]1)O 271570a_203496583355_100015199547 [0,0,0,1,0,1|2,0,0]=4 308 B7R1.2 Cc1nc(c[nH]1)O 271570a_203496583355_100009814057 [0,0,0,1,0,1|2,0,0]=4 309 B7R1.2 Cc1nc(n[nH]1)O 271570a_203496583355_100000732540 [0,0,0,1,0,1|2,0,0]=4 310 B7R1.2 Nc1cc(n[nH]1)O 271570a_203496583355_100009822546 [0,0,0,1,0,1|2,0,0]=4 311 B7R1.2 Nc1csc(n1)O 271570a_203496583355_200015188442 [0,0,0,1,0,1|1,1,0]=4 312 B7R1.2 Nc1nc(cs1)O 271570a_203496583355_100011998049 [0,0,0,1,0,1|1,1,0]=4 313 B7R1.2 Nc1nc(n[nH]1)O 271570a_203496583355_100015184587 [0,0,0,1,0,1|2,0,0]=4 314 B7R1.2 Nc1nnc(s1)O 271570a_203496583355_100000738278 [0,0,0,1,0,1|2,0,0]=4 315 B7R1.4 Cc1[nH]cnc1O 271570a_203496583355_100009816806 [0,1,0,1,0,0|2,0,0]=4 316 B7R1.4 Cc1c[nH]nc1O 271570a_203496583355_100009871783 [0,1,0,1,0,0|2,0,0]=4 317 B7R1.4 Cc1n[nH]cc1O 271570a_203496583355_100011912673 [0,1,0,1,0,0|2,0,0]=4 318 B7R1.4 Nc1c[nH]nc1O 271570a_203496583355_100010894806 [0,1,0,1,0,0|2,0,0]=4 319 B7R1.4 Nc1n[nH]cc1O 271570a_203496583355_100000717100 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.4 Nc1nocc1O 271570a_203496583355_100012597345 [0,1,0,1,0,0|1,0,1]=4 321 B7R1.4 Oc1c[nH]nc1Br 271570a_203496583355_100011012988 [0,1,0,1,0,0|2,0,0]=4 322 B7R1.4 Oc1c[nH]nc1F 271570a_203496583355_100015597042 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.4 Oc1n[nH]cc1Br 271570a_203496583355_100015839836 [0,1,0,1,0,0|2,0,0]=4 324 B7R1.22 CNC(=O)C1CO1 11a_106832991635_100000701028 [0,1,0,1,0,0|1,0,1]=4 325 B7R1.22 CNC(=O)C1CO1 1626a_100102657272_100000701028 [0,1,0,1,0,0|1,0,1]=4 326 B7R1.22 CNC(=O)C1CO1 240690a_100102657272_100000701028 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.22 CNC(=O)C1CO1 527a_100102657272_100000701028 [0,1,0,1,0,0|1,0,1]=4 328 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [0,0,0,0,0,2|1,0,0]=3 329 B7R0.6 CC(=O)CNC(=O)C 1458a_100000194580_200000210301 [0,0,0,0,0,2|2,0,0]=4 330 B7R0.6 CC(=O)CNC(=O)N 1458a_100000184981_200000210301 [0,0,0,0,0,2|1,0,0]=3 331 B7R0.6 CC(=O)COC(=O)C 1458a_100000183556_200000210301 [0,0,0,0,0,2|2,0,0]=4 332 B7R0.6 CC(=O)CSC(=O)C 1458a_100000049016_200000210301 [0,0,0,0,0,2|2,0,0]=4 333 B7R0.6 CC(=O)NCC(=O)N 11a_100000711301_100015343762 [0,0,0,0,0,2|1,0,0]=3 334 B7R0.6 CC(=O)NCC(=O)N 240690a_100000711301_100015343762 [0,0,0,0,0,2|1,0,0]=3 335 B7R0.6 CC(=O)NCC(=O)N 527a_100000711301_100103153847 [0,0,0,0,0,2|1,0,0]=3 336 B7R0.6 CC(=O)NCC(=O)[13CH3] 1458a_100000194580_200025704644 [0,0,0,0,0,2|2,0,0]=4 337 B7R0.6 CC(=O)NNC(=O)C 22a_100000189765_100000070787 [0,0,0,0,0,2|2,0,0]=4 338 B7R0.6 CC(=O)OCC(=O)[13CH3] 1458a_100000183556_200025704644 [0,0,0,0,0,2|2,0,0]=4 339 B7R0.6 CC(=O)SCC(=O)[13CH3] 1458a_100000049016_200025704644 [0,0,0,0,0,2|2,0,0]=4 340 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [0,0,0,0,0,2|1,0,0]=3 341 B7R0.6 [13CH3]C(=O)CNC(=O)N 1458a_100000184981_200025704644 [0,0,0,0,0,2|1,0,0]=3